mirror of
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synced 2024-10-16 04:31:32 +02:00
Included documentation
This commit is contained in:
parent
24d9745056
commit
f830999041
9
TODO
9
TODO
@ -1,10 +1,5 @@
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# qpsh
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* reconnaitre les executables en vert en mode qpsh
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* qp set_file ls: cannot access '*/': No such file or directory
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Problem with EMSL
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* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
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# Web/doc
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@ -60,6 +55,6 @@ Parler dans le papier de rPT2
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# Toto
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Re-design de qp command
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S^2 en simple precision dans davidson?
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Doc: plugins et qp_plugins
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Ajouter les symetries dans devel
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@ -19,5 +19,8 @@ auto:
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# Catch-all target: route all unknown targets to Sphinx using the new
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# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
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%: Makefile
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@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
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@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
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clone:
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git clone git@github.com:QuantumPackage/qp2.git --branch=documentation build
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@ -1,3 +1,7 @@
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ifndef QP_ROOT
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$(error "QP_ROOT is not defined. Source quantum_package.rc")
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endif
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default:
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./auto_generate.py
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make -C ../ html
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@ -59,7 +59,8 @@ def generate_modules(abs_module, entities):
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try:
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b = subroutines[b]
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except KeyError:
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print("Error: The program %s in %s does not have the same name as the file"%
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print("Error: The program %s in %s does not have the same name as the file, \
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or you did not run ninja at the root."%
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(b, abs_module))
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sys.exit(1)
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rst += [" * :ref:`%s`"%(b["name"])]
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@ -20,7 +20,7 @@
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# -- Project information -----------------------------------------------------
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project = 'Quantum Package'
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copyright = '2018, A. Scemama, E. Giner'
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copyright = '2019, A. Scemama, E. Giner'
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author = 'A. Scemama, E. Giner'
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# The short X.Y version
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@ -86,7 +86,10 @@ pygments_style = None
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# The theme to use for HTML and HTML Help pages. See the documentation for
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# a list of builtin themes.
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#
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#import sphinx_rtd_theme
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html_theme = 'sphinx_rtd_theme'
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#html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]
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#html_baseurl = 'doc/'
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# Theme options are theme-specific and customize the look and feel of a theme
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# further. For a list of options available for each theme, see the
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@ -462,6 +462,11 @@ Subroutines / functions
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine clear_ao_erf_map
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Frees the memory of the |AO| map
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Needs:
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@ -833,6 +838,11 @@ Subroutines / functions
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File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
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.. code:: fortran
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subroutine save_erf_two_e_integrals_ao
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Needs:
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@ -865,6 +875,11 @@ Subroutines / functions
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File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
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.. code:: fortran
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subroutine save_erf_two_e_ints_ao_into_ints_ao
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Needs:
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@ -727,6 +727,11 @@ Subroutines / functions
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File : :file:`ao_two_e_ints/map_integrals.irp.f`
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.. code:: fortran
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subroutine clear_ao_map
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Frees the memory of the AO map
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Needs:
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@ -259,6 +259,7 @@ Providers
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:columns: 3
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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.. c:var:: final_weight_at_r_vector
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@ -346,7 +347,6 @@ Providers
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:columns: 3
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`one_e_dm_alpha_in_r`
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* :c:data:`weight_at_r`
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@ -524,7 +524,7 @@ Providers
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.. hlist::
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:columns: 3
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* :c:data:`grid_points_per_atom`
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* :c:data:`final_weight_at_r`
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* :c:data:`n_points_radial_grid`
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* :c:data:`nucl_num`
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@ -772,6 +772,11 @@ Subroutines / functions
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File : :file:`becke_numerical_grid/example.irp.f`
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.. code:: fortran
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subroutine example_becke_numerical_grid
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subroutine that illustrates the main features available in becke_numerical_grid
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Needs:
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File diff suppressed because it is too large
Load Diff
@ -158,6 +158,28 @@ Providers
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* :c:data:`pt2_e0_denominator`
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.. c:var:: nthreads_pt2
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File : :file:`cipsi/environment.irp.f`
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.. code:: fortran
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integer :: nthreads_pt2
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Number of threads for Davidson
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`nproc`
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.. c:function:: pt2_collector:
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@ -285,8 +307,8 @@ Providers
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.. hlist::
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:columns: 3
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* :c:data:`core_bitmask`
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* :c:data:`elec_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_selectors`
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* :c:data:`n_states`
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@ -429,8 +451,8 @@ Providers
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.. hlist::
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:columns: 3
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* :c:data:`core_bitmask`
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* :c:data:`elec_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_selectors`
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* :c:data:`n_states`
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@ -811,6 +833,7 @@ Subroutines / functions
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* :c:data:`n_states`
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* :c:data:`n_int`
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* :c:data:`psi_det_hii`
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* :c:data:`do_only_1h1p`
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* :c:data:`h0_type`
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* :c:data:`psi_det_generators`
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@ -1097,6 +1120,11 @@ Subroutines / functions
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File : :file:`cipsi/slave_cipsi.irp.f`
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.. code:: fortran
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subroutine provide_everything
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Needs:
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@ -1354,6 +1382,11 @@ Subroutines / functions
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File : :file:`cipsi/cipsi.irp.f`
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.. code:: fortran
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subroutine run_cipsi
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Selected Full Configuration Interaction with deterministic selection and
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stochastic PT2.
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@ -1413,10 +1446,10 @@ Subroutines / functions
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`n_det`
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* :c:data:`psi_occ_pattern`
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* :c:data:`c0_weight`
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@ -1425,7 +1458,6 @@ Subroutines / functions
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_energy`
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* :c:data:`psi_occ_pattern`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`state_average_weight`
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@ -1539,6 +1571,11 @@ Subroutines / functions
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File : :file:`cipsi/slave_cipsi.irp.f`
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.. code:: fortran
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subroutine run_slave_cipsi
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Helper program for distributed parallelism
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Needs:
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@ -1573,8 +1610,7 @@ Subroutines / functions
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:columns: 3
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* :c:data:`distributed_davidson`
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* :c:data:`psi_energy`
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* :c:data:`psi_energy`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`read_wf`
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* :c:data:`state_average_weight`
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@ -1586,6 +1622,11 @@ Subroutines / functions
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File : :file:`cipsi/slave_cipsi.irp.f`
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.. code:: fortran
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subroutine run_slave_main
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Needs:
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@ -1600,15 +1641,13 @@ Subroutines / functions
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* :c:data:`pt2_stoch_istate`
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* :c:data:`n_states`
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* :c:data:`n_det`
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* :c:data:`threshold_generators`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_energy`
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* :c:data:`psi_det`
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* :c:data:`n_states_diag`
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* :c:data:`zmq_context`
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* :c:data:`psi_energy`
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* :c:data:`threshold_generators`
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Called by:
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@ -1637,8 +1676,7 @@ Subroutines / functions
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.. hlist::
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:columns: 3
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* :c:data:`psi_energy`
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* :c:data:`psi_energy`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`state_average_weight`
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* :c:data:`threshold_generators`
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@ -1649,6 +1687,11 @@ Subroutines / functions
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File : :file:`cipsi/stochastic_cipsi.irp.f`
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.. code:: fortran
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subroutine run_stochastic_cipsi
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Selected Full Configuration Interaction with Stochastic selection and PT2.
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Needs:
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@ -1706,10 +1749,10 @@ Subroutines / functions
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`n_det`
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* :c:data:`psi_occ_pattern`
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* :c:data:`c0_weight`
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@ -1718,7 +1761,6 @@ Subroutines / functions
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_energy`
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* :c:data:`psi_occ_pattern`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`state_average_weight`
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@ -1790,12 +1832,13 @@ Subroutines / functions
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* :c:data:`n_states`
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* :c:data:`n_det`
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* :c:data:`psi_bilinear_matrix_transp_values`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`elec_alpha_num`
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* :c:data:`n_det_selectors`
|
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* :c:data:`psi_bilinear_matrix_transp_values`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`n_int`
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* :c:data:`psi_det_generators`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_sorted`
|
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* :c:data:`psi_det_sorted`
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@ -2061,11 +2104,11 @@ Subroutines / functions
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* :c:data:`psi_selectors`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_det_alpha_unique`
|
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_n_teeth`
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* :c:data:`psi_selectors_coef_transp`
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* :c:data:`n_det`
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* :c:data:`s2_eig`
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* :c:data:`n_det_selectors`
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* :c:data:`pt2_j`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`psi_bilinear_matrix_transp_values`
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@ -2074,7 +2117,7 @@ Subroutines / functions
|
||||
* :c:data:`nthreads_pt2`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`mo_one_e_integrals`
|
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* :c:data:`pt2_e0_denominator`
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* :c:data:`elec_alpha_num`
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||||
* :c:data:`nproc`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
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* :c:data:`threshold_generators`
|
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|
@ -50,9 +50,9 @@ EZFIO parameters
|
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.. option:: disk_based_davidson
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If |true|, disk space is used to store the vectors
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If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
|
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Default: False
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Default: True
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.. option:: distributed_davidson
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||||
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@ -79,51 +79,7 @@ Providers
|
||||
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
||||
double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
|
||||
|
||||
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`diag_algorithm`
|
||||
* :c:data:`dressing_column_h`
|
||||
* :c:data:`expected_s2`
|
||||
* :c:data:`h_matrix_all_dets`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`s2_matrix_all_dets`
|
||||
* :c:data:`s_z`
|
||||
* :c:data:`threshold_davidson`
|
||||
|
||||
Needed by:
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||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_energy`
|
||||
|
||||
|
||||
.. c:var:: ci_eigenvectors_s2
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||||
|
||||
|
||||
File : :file:`davidson/diagonalize_ci.irp.f`
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||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
||||
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
||||
double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
|
||||
double precision, allocatable :: ci_s2 (N_states_diag)
|
||||
|
||||
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
@ -167,7 +123,7 @@ Providers
|
||||
|
||||
double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
||||
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
||||
double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
|
||||
double precision, allocatable :: ci_s2 (N_states_diag)
|
||||
|
||||
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
@ -229,6 +185,50 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: ci_s2
|
||||
|
||||
|
||||
File : :file:`davidson/diagonalize_ci.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
||||
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
||||
double precision, allocatable :: ci_s2 (N_states_diag)
|
||||
|
||||
|
||||
Eigenvectors/values of the |CI| matrix
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`diag_algorithm`
|
||||
* :c:data:`dressing_column_h`
|
||||
* :c:data:`expected_s2`
|
||||
* :c:data:`h_matrix_all_dets`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`s2_matrix_all_dets`
|
||||
* :c:data:`s_z`
|
||||
* :c:data:`threshold_davidson`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_energy`
|
||||
|
||||
|
||||
.. c:var:: davidson_criterion
|
||||
|
||||
|
||||
@ -535,7 +535,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)
|
||||
|
||||
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
@ -555,7 +555,7 @@ Subroutines / functions
|
||||
|
||||
N_st : Number of eigenstates
|
||||
|
||||
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||
N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
@ -564,26 +564,29 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`dressed_column_idx`
|
||||
* :c:data:`expected_s2`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`s_z`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`dressing_column_h`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`ezfio_work_dir`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Called by:
|
||||
|
||||
@ -597,6 +600,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`c_f_pointer`
|
||||
* :c:func:`check_mem`
|
||||
* :c:func:`cpu_time`
|
||||
* :c:func:`davidson_converged`
|
||||
@ -605,10 +609,13 @@ Subroutines / functions
|
||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_nstates_zmq`
|
||||
* :c:func:`lapack_diag`
|
||||
* :c:func:`mmap`
|
||||
* :c:func:`munmap`
|
||||
* :c:func:`normalize`
|
||||
* :c:func:`ortho_qr`
|
||||
* :c:func:`random_number`
|
||||
* :c:func:`resident_memory`
|
||||
* :c:func:`sgemm`
|
||||
* :c:func:`wall_time`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_int`
|
||||
@ -619,6 +626,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`nthreads_davidson`
|
||||
|
||||
|
||||
@ -674,6 +682,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`nthreads_davidson`
|
||||
|
||||
|
||||
@ -769,6 +778,7 @@ Subroutines / functions
|
||||
* :c:func:`davidson_slave_work`
|
||||
* :c:func:`end_zmq_push_socket`
|
||||
* :c:func:`end_zmq_to_qp_run_socket`
|
||||
* :c:func:`sleep`
|
||||
|
||||
|
||||
.. c:function:: davidson_slave_inproc:
|
||||
@ -872,6 +882,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`davidson/diagonalize_ci.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine diagonalize_CI
|
||||
|
||||
|
||||
Replace the coefficients of the |CI| states by the coefficients of the
|
||||
eigenstates of the |CI| matrix.
|
||||
|
||||
@ -885,7 +900,6 @@ Subroutines / functions
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
|
||||
@ -903,12 +917,11 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_energy`
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_nstates_openmp:
|
||||
@ -1314,6 +1327,13 @@ Subroutines / functions
|
||||
* :c:func:`new_parallel_job`
|
||||
* :c:func:`omp_set_nested`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states_diag`
|
||||
|
||||
|
||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp:
|
||||
|
||||
@ -1690,6 +1710,13 @@ Subroutines / functions
|
||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_nstates_zmq`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states_diag`
|
||||
|
||||
|
||||
.. c:function:: u_0_h_u_0_two_e:
|
||||
|
||||
|
@ -726,33 +726,6 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_energy_expval
|
||||
|
||||
|
||||
File : :file:`determinants/mo_energy_expval.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_energy_expval (N_states,mo_num,2,2)
|
||||
|
||||
|
||||
Third index is spin.
|
||||
Fourth index is 1:creation, 2:annihilation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_det
|
||||
|
||||
|
||||
@ -794,7 +767,6 @@ Providers
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`h_matrix_all_dets`
|
||||
* :c:data:`max_degree_exc`
|
||||
* :c:data:`mo_energy_expval`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
@ -2180,7 +2152,6 @@ Providers
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`dressed_column_idx`
|
||||
* :c:data:`mo_energy_expval`
|
||||
* :c:data:`psi_average_norm_contrib`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`psi_cas`
|
||||
@ -2386,7 +2357,6 @@ Providers
|
||||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||||
* :c:data:`h_matrix_all_dets`
|
||||
* :c:data:`max_degree_exc`
|
||||
* :c:data:`mo_energy_expval`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`psi_cas`
|
||||
@ -3802,41 +3772,6 @@ Subroutines / functions
|
||||
* :c:func:`get_d1`
|
||||
|
||||
|
||||
.. c:function:: au0_h_au0:
|
||||
|
||||
|
||||
File : :file:`determinants/mo_energy_expval.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine au0_h_au0(energies,psi_in,psi_in_coef,ndet,dim_psi_coef)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_energy_expval`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`diag_h_mat_elem_au0_h_au0`
|
||||
* :c:func:`i_h_j`
|
||||
|
||||
|
||||
.. c:function:: bitstring_to_list_ab:
|
||||
|
||||
|
||||
@ -3867,6 +3802,7 @@ Subroutines / functions
|
||||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||||
* :c:data:`fock_wee_closed_shell`
|
||||
* :c:func:`get_mono_excitation_from_fock`
|
||||
* :c:func:`get_occupation_from_dets`
|
||||
* :c:func:`i_h_j`
|
||||
* :c:func:`i_h_j_s2`
|
||||
* :c:func:`i_h_j_two_e`
|
||||
@ -3974,6 +3910,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/h_apply.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine copy_H_apply_buffer_to_wf
|
||||
|
||||
|
||||
Copies the H_apply buffer to psi_coef.
|
||||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||||
|
||||
@ -4074,9 +4015,7 @@ Subroutines / functions
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_h_core`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
|
||||
Calls:
|
||||
@ -4107,17 +4046,13 @@ Subroutines / functions
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_by_mono_h_core`
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||||
* :c:func:`perturb_buffer_dummy`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_h_core`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
|
||||
|
||||
@ -4141,17 +4076,13 @@ Subroutines / functions
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_by_mono_h_core`
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||||
* :c:func:`perturb_buffer_dummy`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_h_core`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
|
||||
|
||||
@ -4228,9 +4159,7 @@ Subroutines / functions
|
||||
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`example_determinants`
|
||||
* :c:func:`pt2_h_core`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
* :c:func:`pt2_moller_plesset_general`
|
||||
|
||||
|
||||
.. c:function:: decode_exc_spin:
|
||||
@ -4345,42 +4274,6 @@ Subroutines / functions
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
|
||||
|
||||
.. c:function:: diag_h_mat_elem_au0_h_au0:
|
||||
|
||||
|
||||
File : :file:`determinants/mo_energy_expval.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii)
|
||||
|
||||
|
||||
Computes $\langle i|H|i \rangle$ for any determinant $|i\rangle$.
|
||||
Used for wave functions with an additional electron.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_integrals_jj`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`au0_h_au0`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list`
|
||||
|
||||
|
||||
.. c:function:: diag_h_mat_elem_fock:
|
||||
|
||||
|
||||
@ -4522,6 +4415,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/example.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine example_determinants
|
||||
|
||||
|
||||
subroutine that illustrates the main features available in determinants
|
||||
|
||||
Needs:
|
||||
@ -4553,6 +4451,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/example.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine example_determinants_psi_det
|
||||
|
||||
|
||||
subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
|
||||
|
||||
Needs:
|
||||
@ -4699,6 +4602,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/spindeterminants.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine generate_all_alpha_beta_det_products
|
||||
|
||||
|
||||
Creates a wave function from all possible $\alpha \times \beta$ determinants
|
||||
|
||||
Needs:
|
||||
@ -5313,9 +5221,7 @@ Subroutines / functions
|
||||
|
||||
* :c:func:`example_determinants`
|
||||
* :c:func:`get_phase`
|
||||
* :c:func:`pt2_h_core`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
* :c:func:`pt2_moller_plesset_general`
|
||||
|
||||
Calls:
|
||||
|
||||
@ -5358,7 +5264,6 @@ Subroutines / functions
|
||||
* :c:data:`max_degree_exc`
|
||||
* :c:data:`psi_non_cas`
|
||||
* :c:func:`pt2_qdpt`
|
||||
* :c:func:`repeat_all_e_corr`
|
||||
|
||||
|
||||
.. c:function:: get_excitation_degree_spin:
|
||||
@ -5645,6 +5550,37 @@ Subroutines / functions
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
|
||||
.. c:function:: get_occupation_from_dets:
|
||||
|
||||
|
||||
File : :file:`determinants/density_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_occupation_from_dets(istate,occupation)
|
||||
|
||||
|
||||
Returns the average occupation of the MOs
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
|
||||
|
||||
.. c:function:: get_phase:
|
||||
|
||||
|
||||
@ -5774,9 +5710,7 @@ Subroutines / functions
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_h_core`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
|
||||
Calls:
|
||||
@ -5814,7 +5748,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`au0_h_au0`
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:func:`example_determinants`
|
||||
* :c:func:`get_d0`
|
||||
@ -6191,7 +6124,6 @@ Subroutines / functions
|
||||
* :c:func:`pt2_dummy`
|
||||
* :c:func:`pt2_epstein_nesbet`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
* :c:func:`pt2_moller_plesset_general`
|
||||
* :c:func:`pt2_qdpt`
|
||||
|
||||
Calls:
|
||||
@ -6333,6 +6265,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/occ_pattern.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine make_s2_eigenfunction
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
@ -6652,6 +6589,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/example.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine_example_psi_det
|
||||
|
||||
|
||||
subroutine that illustrates the main features available in determinants using many determinants
|
||||
|
||||
Needs:
|
||||
@ -6750,6 +6692,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/density_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_natural_mos
|
||||
|
||||
|
||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in
|
||||
the |MO| basis
|
||||
|
||||
@ -6781,6 +6728,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/determinants.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_ref_determinant
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
@ -6810,6 +6762,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/determinants.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_wavefunction
|
||||
|
||||
|
||||
Save the wave function into the |EZFIO| file
|
||||
|
||||
Needs:
|
||||
@ -6957,6 +6914,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/determinants.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_wavefunction_unsorted
|
||||
|
||||
|
||||
Save the wave function into the |EZFIO| file
|
||||
|
||||
Needs:
|
||||
@ -6983,6 +6945,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/density_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine set_natural_mos
|
||||
|
||||
|
||||
Set natural orbitals, obtained by diagonalization of the one-body density matrix
|
||||
in the |MO| basis
|
||||
|
||||
@ -7247,6 +7214,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`determinants/spindeterminants.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_spindeterminants
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
|
@ -138,6 +138,7 @@ Providers
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`qp_stop_filename`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
@ -171,6 +172,20 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: file_lock
|
||||
|
||||
|
||||
File : :file:`ezfio_files/lock.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(omp_lock_kind) :: file_lock
|
||||
|
||||
|
||||
OpenMP Lock for I/O
|
||||
|
||||
|
||||
|
||||
.. c:var:: output_cpu_time_0
|
||||
|
||||
|
||||
@ -389,6 +404,75 @@ Providers
|
||||
* :c:data:`used_weight`
|
||||
|
||||
|
||||
.. c:var:: qp_kill_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_stop_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_stop_variable
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -416,6 +500,26 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
.. c:function:: qp_stop:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical function qp_stop()
|
||||
|
||||
|
||||
Checks if the qp_stop command was invoked for the clean termination of the program
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`qp_stop_filename`
|
||||
|
||||
|
||||
.. c:function:: write_bool:
|
||||
|
||||
|
||||
@ -498,13 +602,11 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`core_bitmask`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`inact_bitmask`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_act_orb`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_selectors`
|
||||
|
@ -80,25 +80,33 @@ Programs
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: nthreads_pt2
|
||||
.. c:var:: do_ddci
|
||||
|
||||
|
||||
File : :file:`fci/environment.irp.f`
|
||||
File : :file:`fci/class.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: nthreads_pt2
|
||||
logical :: do_only_1h1p
|
||||
logical :: do_ddci
|
||||
|
||||
|
||||
Number of threads for Davidson
|
||||
In the FCI case, all those are always false
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
.. c:var:: do_only_1h1p
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`nproc`
|
||||
|
||||
File : :file:`fci/class.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: do_only_1h1p
|
||||
logical :: do_ddci
|
||||
|
||||
|
||||
In the FCI case, all those are always false
|
||||
|
||||
|
||||
|
||||
|
@ -9,41 +9,14 @@ hartree_fock
|
||||
============
|
||||
|
||||
|
||||
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
The :ref:`scf` program performs *Restricted* Hartree-Fock
|
||||
calculations (the spatial part of the |MOs| is common for alpha and beta
|
||||
spinorbitals).
|
||||
|
||||
The Hartree-Fock in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
It performs the following actions:
|
||||
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
|
||||
:ref:`module_scf_utils`` module.
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
|
||||
# :option:`scf_utils thresh_scf`
|
||||
|
||||
# :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
|
||||
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
The Fock matrix is defined in :file:`hartree_fock fock_matrix_hf.irp.f`.
|
||||
|
||||
|
||||
|
||||
@ -338,6 +311,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`hartree_fock/scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine create_guess
|
||||
|
||||
|
||||
Create a MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
Needs:
|
||||
@ -384,6 +362,11 @@ Subroutines / functions
|
||||
|
||||
File : :file:`hartree_fock/scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine run
|
||||
|
||||
|
||||
Run SCF calculation
|
||||
|
||||
Needs:
|
||||
|
@ -105,6 +105,11 @@ Subroutines / functions
|
||||